Machine learning for analysis of experimental scattering and spectroscopy data in materials chemistry
The rapid growth of materials chemistry data, driven by advancements in large-scale
radiation facilities as well as laboratory instruments, has outpaced conventional data …
radiation facilities as well as laboratory instruments, has outpaced conventional data …
Exploring porous structures without crystals: advancements with pair distribution function in metal-and covalent organic frameworks
The pair distribution function (PDF) is a versatile characterisation tool in materials science,
capable of retrieving atom–atom distances on a continuous scale (from a few angstroms to …
capable of retrieving atom–atom distances on a continuous scale (from a few angstroms to …
Correlating the structural transformation and properties of ZIF-67 during pyrolysis, towards electrocatalytic oxygen evolution
There is an emerging interest in using pyrolyzed metal–organic frameworks (MOFs) for
electrocatalytic applications. While the MOF precursor and the final pyrolyzed catalyst are …
electrocatalytic applications. While the MOF precursor and the final pyrolyzed catalyst are …
A fast two-stage algorithm for non-negative matrix factorization in smoothly varying data
This article reports the study of algorithms for non-negative matrix factorization (NMF) in
various applications involving smoothly varying data such as time or temperature series …
various applications involving smoothly varying data such as time or temperature series …
In situ studies of the formation of tungsten and niobium oxide nanoparticles: towards automated analysis of reaction pathways from PDF analysis using the Pearson …
Abstract Using Pair Distribution Function (PDF) analysis of in situ total scattering data, we
investigate the formation of tungsten and niobium oxides in a simple solvothermal synthesis …
investigate the formation of tungsten and niobium oxides in a simple solvothermal synthesis …
[HTML][HTML] Structure and evolution of disordered deep-charge phases in NaxCrO2 Na-ion battery electrodes
CL Jakobsen, BP Andersen, M Johansen… - Journal of Power …, 2024 - Elsevier
Layered sodium chromium oxide, O3–NaCrO 2, is a promising electrode material for Na-ion
batteries due to the high thermal stability, high rate-capability, and good coulombic efficiency …
batteries due to the high thermal stability, high rate-capability, and good coulombic efficiency …
MLstructureMining: a machine learning tool for structure identification from X-ray pair distribution functions
Synchrotron X-ray techniques are essential for studies of the intrinsic relationship between
synthesis, structure, and properties of materials. Modern synchrotrons can produce up to 1 …
synthesis, structure, and properties of materials. Modern synchrotrons can produce up to 1 …
Structural transitions during Ni nanoparticle formation by decomposition of a Ni-containing metal–organic framework using in situ total scattering
For improved and rational design of catalysts, in-depth knowledge of their formation and
structural evolution during synthesis is a key parameter. Thus, the preparation of a Ni …
structural evolution during synthesis is a key parameter. Thus, the preparation of a Ni …
Quantifying the cooperative evolution of microphase segregation and nanostructural order in annealed polyurethanes of MDI‐BDO‐PTHF
MW Terban, E Pöselt, M Malfois… - Journal of Polymer …, 2024 - Wiley Online Library
Here, we quantify the relationship between microphase segregation and local structure
development in thermoplastic polyurethanes. Samples were prepared with varying ratios of …
development in thermoplastic polyurethanes. Samples were prepared with varying ratios of …
The AUREX cell: a versatile operando electrochemical cell for studying catalytic materials using X-ray diffraction, total scattering and X-ray absorption spectroscopy …
Understanding the structure–property relationship in electrocatalysts under working
conditions is crucial for the rational design of novel and improved catalytic materials. This …
conditions is crucial for the rational design of novel and improved catalytic materials. This …